N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide

C18H18Br2ClN3O — CID 11612826

IUPACN-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccc(Br)c(Br)c2)CC1
InChIInChI=1S/C18H18Br2ClN3O/c19-16-5-4-13(10-17(16)20)12-23-6-8-24(9-7-23)18(25)22-15-3-1-2-14(21)11-15/h1-5,10-11H,6-9,12H2,(H,22,25)
InChIKeyQTKUCHXTYSOIAW-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.21
Rot. Bonds3

About N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide (PubChem CID 11612826) has the molecular formula C18H18Br2ClN3O and a molecular weight of 487.62 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide
PubChem CID11612826
Molecular FormulaC18H18Br2ClN3O
Molecular Weight487.62 g/mol
Exact Mass484.95
IUPAC NameN-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccc(Br)c(Br)c2)CC1
InChIInChI=1S/C18H18Br2ClN3O/c19-16-5-4-13(10-17(16)20)12-23-6-8-24(9-7-23)18(25)22-15-3-1-2-14(21)11-15/h1-5,10-11H,6-9,12H2,(H,22,25)
InChIKeyQTKUCHXTYSOIAW-UHFFFAOYSA-N
XLogP5.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide (CID 11612826) is N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCN(Cc2ccc(Br)c(Br)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is QTKUCHXTYSOIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2ClN3O/c19-16-5-4-13(10-17(16)20)12-23-6-8-24(9-7-23)18(25)22-15-3-1-2-14(21)11-15/h1-5,10-11H,6-9,12H2,(H,22,25).
What are the key properties of N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[(3,4-dibromophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 11612826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).